Scaling <i>k</i> -Means for Multi-Million Frames: A Stratified NANI Approach for Large-Scale MD Simulations
-means clustering and as a component of hybrid workflows and remove a key barrier to routine, scalable, and reproducible exploration of complex conformational ensembles. The improved NANI implementation is accessible through our MDANCE package: https://github.com/mqcomplab/MDANCE.
Authors
- L Y Chen
- Ramón Alain Miranda‐Quintana (ORCID: https://orcid.org/0000-0003-2121-4449)
- Jherome Brylle Woody Santos
Institutions
- University of Florida (US)
Publication Details
- Journal
- Journal of Chemical Information and Modeling
- Published
- 2026-04-21
- DOI
- https://doi.org/10.1021/acs.jcim.5c02741
- Primary Topic
- 3D Shape Modeling and Analysis
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Institute of General Medical Sciences